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A DFT+u study, including the van der waals interaction, on the adsorption of XO2 molecules on the v2o5(001) surface (x= S, N, O, C)
(Elsevier Science, 2019-01)
Density functional theory (PBE+U), including the van der Waals interaction, has been used to study the adsorption of four triatomic molecules with two oxygen atoms in the ends, on the V2O5(001) surface. The most stable ...
Importance of metal-adsorbate interactions for the surface-enhanced raman scattering of molecules adsorbed on plasmonic nanoparticles
(2007)
The interaction between adsorbates of different nature and plasmonic nanoparticles is reviewed here on the basis of the work done in our laboratory in the past few years. The paper is structured for analyzing the interaction ...
Adsorption of 2-thiophene curcuminoid molecules on a Au(111) surface
(Elsevier, 2018)
We provide a systematic ab initio study on the adsorption of 2-thiophene curcuminoid (2-thphCCM) molecules on a Au(111) surface. In this work we present the determination of the optimal configuration of a single molecule ...
Density functional theory study of nitrogen atoms and molecules interacting with Fe(1 1 1) surfaces
(Elsevier Science, 2016-09)
We present Density functional theory (DFT) calculations for the investigation of the structural relaxation of Fe(1 1 1), as well as for the study of the interaction of nitrogen atoms and molecules with this surface. We ...
The evaluation of anchoring processes and chemical stability of zwitterionic molecules via local reactivity indexes
(2021-06-01)
Exposure of materials to blood can result in numerous interactions such as plasma protein adsorption, blood cell activation, platelet adhesion, and thrombotic reactions. Although strategies to minimize the blood-immune ...
Interactions of neutral molecules with ionic micelles
(1986)
The interactions of neutral molecules with ionic micelles are analyzed.
The cell and mass action models are presented in order to provide a semiquantitative description of the solubilization process. Both approaches are ...
Footprint organization of chiral molecules on metallic surfaces
(Elsevier Science, 2007-10)
We study the behavior of chiral molecules adsorbed on clean metallic surfaces using a lattice-gas model and Monte Carlo simulation. The aim is to model and simulate the structure (footprints and organization) formed by ...
Adherence of Molecules to Silica Glass Surface: Experimental Results and Theoretical Calculations
(Elsevier, 2013-01)
The adherence of molecules to surfaces is used in a wide scope of technological applications. In this work we study the attachment of molecules onto porous silica glass surface obtained from a Vycor glass, after glassglass ...
SR-SASA: a new tool for indentifying and quantifying interaction surfaces in biological molecules based on the buried solvent accessible surface area
(2015)
Calculating interactions between molecules is a crucial step
in many types of biological and biotechnological
applications, from drug design to directed mutagenesis, where
identifying regions of interest in the interface ...